Geometry & MOs

Info

ID:

51283

PubChem CID:

12013928

Reduced:

NO4H15C17 (1)

Stoich.:

AB4C15D17 (1)

Weight, g/mol:

951.778388

ΔHf, kcal/mol:

-102.77

Dipole, Da:

3.07

IP(EA), eV:

 -8.71(-1.23)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[[5-[[4-[[5-(2-cyanoethylsulfanyl)-2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanylmethyl]phenyl]methylsulfanyl]-2-(6,7-dihydro-5H-[1,3]dithiolo[4,5-b][1,4]dithiepin-2-ylidene)-1,3-dithiol-4-yl]sulfanyl]propanenitrile

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)CN2C(=O)C3=CC=CC=C3C2=O)OC

DOS

IR

Vibrations